Site preference of S-doping and its influence on the properties of a Ni/Ni(3)Al interface

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	Site preference of S-doping and its influence on the properties of a Ni/Ni(3)Al interface
	L. Peng ; P. Peng ; D. D. Wen ; Y. G. Liu ; H. Wei ; X. F. Sun ; Z. Q. Hu
刊名	Modelling and Simulation in Materials Science and Engineering
	2011
卷号	19 期号:6
关键词	single-crystal superalloys gamma/gamma' interface electronic-structure lattice misfit 1st-principles embrittlement sulfur re segregation adhesion
ISSN号	0965-0393
中文摘要	A first-principles investigation of the doping effects of S on the properties of a Ni/Ni(3)Al interface is conducted. S-doping is found to be energetically permissible either at sub-lattice sites or at octahedral interstitial centers, and S atoms prefer to substitute host atoms, especially Ni atoms, at the coherent (0 0 2)gamma/gamma' layer. Among octahedral interstitial centers, the most favorable condition is the S segregation onto an octahedral interstice bounded by 6 Ni atoms at the coherent interfacial layer. The calculation of Griffith rupture work Wand local bond overlap population shows that S-doping not only reduces the rupture strength of the Ni/Ni(3)Al interface, especially at preferentially occupied sites, but also causes the inter-phase fracture mode and site to be changed. Doping with the trace element sulfur is indeed deleterious for the strengthening of the Ni/Ni(3)Al interface; however, the segregation of S-doping onto the octahedral interstitial sites at the (0 0 1)gamma or the coherent (0 0 2)gamma/gamma' layer is demonstrated to be profitable for improvement of the local toughness of the Ni/Ni(3)Al interface to some extent, particularly in their inter-phase fracture regions. The S-induced embrittlement of the Ni/Ni(3)Al interface can be attributed to a variation in atomic bonding energy. As S replaces Ni at the (0 0 1)gamma layer or located at the octahedral interstices at the (0 0 1)gamma layer or the coherent (0 0 2)gamma/gamma' layer, the large local elastic strain energy in the inter-phase fracture regions should be responsible for the change in the inter-phase fracture sites.
原文出处	://WOS:000294048100002
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/30617]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Peng,P. Peng,D. D. Wen,et al. Site preference of S-doping and its influence on the properties of a Ni/Ni(3)Al interface[J]. Modelling and Simulation in Materials Science and Engineering,2011,19(6).
APA	L. Peng.,P. Peng.,D. D. Wen.,Y. G. Liu.,H. Wei.,...&Z. Q. Hu.(2011).Site preference of S-doping and its influence on the properties of a Ni/Ni(3)Al interface.Modelling and Simulation in Materials Science and Engineering,19(6).
MLA	L. Peng,et al."Site preference of S-doping and its influence on the properties of a Ni/Ni(3)Al interface".Modelling and Simulation in Materials Science and Engineering 19.6(2011).